[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C16H26N2OS2 — CID 78765721

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)C1CC2CCC1C2
InChIInChI=1S/C16H26N2OS2/c1-11(14-9-12-4-5-13(14)8-12)17-15(19)10-21-16(20)18-6-2-3-7-18/h11-14H,2-10H2,1H3,(H,17,19)
InChIKeyIGLUEMDZTPRHPL-UHFFFAOYSA-N
MW326.53 g/mol
LogP3.04
Rot. Bonds4

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 78765721) has the molecular formula C16H26N2OS2 and a molecular weight of 326.53 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID78765721
Molecular FormulaC16H26N2OS2
Molecular Weight326.53 g/mol
Exact Mass326.15
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)C1CC2CCC1C2
InChIInChI=1S/C16H26N2OS2/c1-11(14-9-12-4-5-13(14)8-12)17-15(19)10-21-16(20)18-6-2-3-7-18/h11-14H,2-10H2,1H3,(H,17,19)
InChIKeyIGLUEMDZTPRHPL-UHFFFAOYSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]azepane-1-carboxamide
CID 115583046
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 6981850
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 98219029
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 43179794
3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136047
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 98537147

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 78765721) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(NC(=O)CSC(=S)N1CCCC1)C1CC2CCC1C2.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is IGLUEMDZTPRHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS2/c1-11(14-9-12-4-5-13(14)8-12)17-15(19)10-21-16(20)18-6-2-3-7-18/h11-14H,2-10H2,1H3,(H,17,19).
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 326.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).